ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 743182
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O6/c1-4-31-21(29)23(12-14-32-17-9-6-5-7-10-17)11-8-13-26(16-23)20(28)18-15-19(27)25(3)22(30)24(18)2/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3
• InChIKey: WIVXCANWOAXUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4898727
• LogD (pH = 7.4): 1.4898732
• Log P: 1.4898733
• 摩尔折射率: 117.7198 cm^3
• 极化性: 45.07661 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.61
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 6